[Wien] Struct Gener with partial multiplicity ?

[Laurence Marks]

You have to generate a supercell and occupy statistically. Not so easy to
get correct.

On Mon, Jan 7, 2019 at 2:39 PM Ashwani Kumar <ashwani.ism at gmail.com> wrote:

> **************Best Wishes for Year 2019***************
>
> Hi,
> How to contruct a structure with fractional site occupancy by different
> atoms.
> **********************************************************************
> formula: InEuCe(MoO4)3
> Space group Name : I 41/a
> Tetragonal Lattice : (5.25, 5.25, 11.49) & 90.0
> _atom_site_label
>     _atom_site_fract_x
>     _atom_site_fract_y
>     _atom_site_fract_z
>        _atom_site_occupancy
>     _atom_site_adp_type
>     _atom_site_type_symbol
>  In1  0.00000  0.25000  0.62500   0.50000 Uiso Ag
>  Eu1  0.00000  0.25000  0.62500  0.50000 Uiso Eu
>  Ce1  0.00000  0.25000  0.62500  0.50000 Uiso Ca
>  Mo1  0.00000  0.25000  0.12500  1.50060 Uiso Mo
>  O1  0.13361  0.01598  0.21022  1.50060 Uiso O
> ***************************************************************************
> With given space group, unit cell gives two positions for cation which can
> be split 50-50 for two different cations while required is three (33%).
>
> thanks,
> A. KUmar
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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